v0.3.1

• New Features:

  • A system has been added for reference data in JSON files. These
    are accessed via euphonic.utils.get_reference_data and some
    data has been added for coherent scattering lengths and cross-sections.
    This system has been made available to the
    calculate_structure_factor() method; it is no longer necessary to
    craft a data dict every time a program uses this function.

• Changes:

  • Fixed structure factor formula in docs (|F(Q, nu)| -> |F(Q, \\nu)|^2
    and e^(Q.r) -> e^(iQ.r))

• Bug fixes:

  • Fix 'born':null in ForceConstants .json files when Born is not
    present in the calculation (see
    c20679c <https://github.com/pace-neutrons/Euphonic/commit/c20679c>_)
  • Fix incorrect calculation of LO-TO splitting when reduce_qpts=True,
    as the 'reduced' q rather than the actual q was used as the q-direction
    (see 3958072 <https://github.com/pace-neutrons/Euphonic/commit/3958072>_)
  • Fix interpolation for materials with non-symmetric supcercell matrices,
    see #81 <https://github.com/pace-neutrons/Euphonic/issues/81>_
  • Fix interpolation for force constants read from Phonopy for materials that
    have a primitive matrix and more than 1 species, see
    #77 <https://github.com/pace-neutrons/Euphonic/issues/77>_